6'-[ethyl(4-methylphenyl)amino]-2'-methyl-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one (CHEM044182)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:51:06 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044182
Identification
Common Name6'-[ethyl(4-methylphenyl)amino]-2'-methyl-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC30H25NO3
Average Molecular Mass447.534 g/mol
Monoisotopic Mass447.183 g/mol
CAS Registry Number42228-32-0
IUPAC Name3'-[ethyl(4-methylphenyl)amino]-7'-methyl-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
Traditional Name3'-[ethyl(4-methylphenyl)amino]-7'-methylspiro[2-benzofuran-1,9'-xanthene]-3-one
SMILESCCN(C1=CC=C(C)C=C1)C1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=CC(C)=C1
InChI IdentifierInChI=1S/C30H25NO3/c1-4-31(21-12-9-19(2)10-13-21)22-14-15-25-28(18-22)33-27-16-11-20(3)17-26(27)30(25)24-8-6-5-7-23(24)29(32)34-30/h5-18H,4H2,1-3H3
InChI KeyWZEDZFRFJVWYBI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Alkyldiarylamine
  • Diaryl ether
  • Benzofuranone
  • Phthalide
  • Isobenzofuranone
  • Isocoumaran
  • Isobenzofuran
  • Tertiary aliphatic/aromatic amine
  • Aminotoluene
  • Aniline or substituted anilines
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Lactone
  • Tertiary amine
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Oxacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00024 g/LALOGPS
logP7ALOGPS
logP7.53ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)1.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity135.47 m³·mol⁻¹ChemAxon
Polarizability50.13 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0021900000-061d9fa0b647874ca9e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vp-8145900000-a2f8712b041400962e28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9320000000-a8b37e2cc5624be2c82eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-2fb634d7971a988c38e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-0001900000-d7c77190783f44c4a48dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-1229400000-31595dd403310315bb2bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID170621
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available